6-ethyl-1-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 774268
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NCc1cn(nc1)c1c(C)cccc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2cnn(c2)c2ccccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-4-17-23-18(15-11-21-25(3)19(15)24-17)20-9-14-10-22-26(12-14)16-8-6-5-7-13(16)2/h5-8,10-12H,4,9H2,1-3H3,(H,20,23,24)
• InChIKey: VNOBYZIFCBBMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.58252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2545788
• LogD (pH = 7.4): 3.3964078
• Log P: 3.3985558
• 摩尔折射率: 115.6801 cm^3
• 极化性: 38.97203 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5